4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide

C21H17ClN4O2 — CID 70695888

IUPAC4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3Cl)c(C(N)=O)cnc2c1
InChIInChI=1S/C21H17ClN4O2/c1-11-19(12(2)28-26-11)13-7-8-14-18(9-13)24-10-15(21(23)27)20(14)25-17-6-4-3-5-16(17)22/h3-10H,1-2H3,(H2,23,27)(H,24,25)
InChIKeyOOXOCKBWBBSLDM-UHFFFAOYSA-N
MW392.85 g/mol
LogP5.00
Rot. Bonds4

About 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide

4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide (PubChem CID 70695888) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
PubChem CID70695888
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3Cl)c(C(N)=O)cnc2c1
InChIInChI=1S/C21H17ClN4O2/c1-11-19(12(2)28-26-11)13-7-8-14-18(9-13)24-10-15(21(23)27)20(14)25-17-6-4-3-5-16(17)22/h3-10H,1-2H3,(H2,23,27)(H,24,25)
InChIKeyOOXOCKBWBBSLDM-UHFFFAOYSA-N
XLogP5.00
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.85
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide (CID 70695888) is 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide is Cc1noc(C)c1-c1ccc2c(Nc3ccccc3Cl)c(C(N)=O)cnc2c1.
What is the InChIKey of 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide?
The InChIKey is OOXOCKBWBBSLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-11-19(12(2)28-26-11)13-7-8-14-18(9-13)24-10-15(21(23)27)20(14)25-17-6-4-3-5-16(17)22/h3-10H,1-2H3,(H2,23,27)(H,24,25).
What are the key properties of 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide?
4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 70695888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).